Energetics of displacive phase transformation in iron from first principles

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F99%3A00003909" target="_blank" >RIV/00216224:14310/99:00003909 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Energetics of displacive phase transformation in iron from first principles
Original language description
The pressure-induced bcc-hcp transformation in iron is studied ab initio by following a constant-volume one-parameter transformation path. The calculations are performed in the generalized gradient approximation (GGA). It is shown that the analysis of both spin-polarized and non-spin-polarized states is essential in order to correctly obtain the energetics of the phase transformation.Our calculations make it possible to locate, with high precision, the transition configuration at which the bcc ferromagnetic structure transforms into the hcp nonmagnetic structure.
Czech name
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Czech description
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
1999
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
Proceedings 1st Meeting of the Molecular Dynamics Committee of the Japanese Society of Materials
ISBN
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ISSN
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e-ISSN
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Number of pages
5
Pages from-to
1
Publisher name
Y. Shibutani
Place of publication
Osaka (Japan)
Event location
Osaka (Japan)
Event date
Jan 1, 1999
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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